Gaussian 09 GINC-KIMIK2125 CBGUSER 000019592 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.2121999999998 0 1 AuxInfo=1/0/N:21,22,16,15,6,12,8,11,5,13,14,17,18,9,10,19,7,4,23,20,2,3,1/E:(1,2)(10,11)(12,13)/CRV:3.3,4.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,22.1/rA:45OOO1CCCC3CC3C3C3C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s7;s9;s10;s10;s11;s12s15;s13;s14;s1s17s18;s1;s20;s20;s2s3s20;s4;s5;s5;s6;s6;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31208.inp" -scrdir="/scratch/" chk=000019592.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000019592 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 20 20 20 21 21 21 22 22 22 19 20 23 45 23 5 7 10 24 6 25 26 8 27 28 9 11 9 29 30 12 13 14 15 31 16 32 17 33 18 34 16 35 36 19 37 19 38 21 22 23 39 40 41 42 43 44 1.361 1.4268 1.3575 0.9809 1.2254 1.543 1.5263 1.5236 1.1005 1.5218 1.0974 1.0975 1.5246 1.0972 1.0958 1.4096 1.4076 1.5077 1.0966 1.0972 1.4046 1.3902 1.3902 1.3952 1.0873 1.3933 1.0875 1.3949 1.0863 1.3948 1.0864 1.39 1.0861 1.0859 1.3948 1.0862 1.3949 1.0862 1.5258 1.5258 1.523 1.0965 1.0945 1.0961 1.096 1.0965 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 19 23 5 5 5 7 7 10 4 4 4 6 6 25 5 5 5 8 8 27 4 4 9 6 6 6 9 9 29 7 7 8 4 4 13 7 7 15 9 9 16 10 10 17 10 10 18 11 11 16 12 12 15 13 13 19 14 14 19 1 1 17 1 1 1 21 21 22 20 20 20 39 39 40 20 20 20 42 42 43 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 20 45 7 10 24 10 24 24 6 25 26 25 26 26 8 27 28 27 28 28 9 11 11 9 29 30 29 30 30 8 12 12 13 14 14 15 31 31 16 32 32 17 33 33 18 34 34 16 35 35 15 36 36 19 37 37 19 38 38 17 18 18 21 22 23 22 23 23 39 40 41 40 41 41 42 43 44 43 44 44 3 20 20 117.0716 111.9019 113.3539 108.971 106.3721 114.387 104.7919 108.4792 111.0337 109.6422 111.7934 109.7469 108.2485 106.2477 109.8234 109.8218 110.106 110.2825 109.6312 107.1384 121.2494 120.0315 118.6032 112.6642 108.5306 109.7103 109.9429 108.2795 107.5906 121.7751 119.6974 118.5071 119.6797 119.6635 120.6567 121.0475 120.6528 118.2996 120.7501 120.197 119.0507 119.6705 121.1254 119.2034 119.6767 121.411 118.9118 119.9807 119.9615 120.0578 119.8362 120.0492 120.1123 120.0008 119.0976 120.8855 119.9966 119.0989 120.8909 120.0044 119.9968 119.9987 108.0409 108.0485 105.6021 112.3528 111.2202 111.2426 110.7683 113.1072 111.3966 105.9966 106.9262 108.3151 111.4239 110.5972 113.1224 106.8919 108.35 106.1289 122.215 113.3771 124.4079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 20 20 19 19 19 45 45 7 7 7 10 10 10 24 24 24 5 5 10 10 24 24 5 5 7 7 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 4 4 11 11 4 4 9 9 6 6 29 29 30 30 7 7 8 8 4 4 14 14 4 4 13 13 7 7 31 31 9 9 32 32 10 10 33 33 10 10 34 34 11 11 35 35 13 13 37 37 14 14 38 38 1 1 1 22 22 22 23 23 23 1 1 1 21 21 21 23 23 23 1 1 21 21 22 22 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 19 19 20 20 20 23 23 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 17 18 21 22 23 3 20 6 25 26 6 25 26 6 25 26 9 11 9 11 9 11 13 14 13 14 13 14 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 8 12 8 12 15 31 15 31 7 12 7 12 7 12 16 32 16 32 17 33 17 33 18 34 18 34 16 35 16 35 15 36 15 36 19 37 19 37 19 38 19 38 12 36 12 36 1 18 1 18 1 17 1 17 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 2 3 2 3 2 3 -89.9967 90.0448 60.9044 -60.8855 179.9945 -0.0025 179.9957 -42.986 -164.4255 78.0161 -171.5953 66.9653 -50.5931 71.6403 -49.7992 -167.3576 12.8771 -171.0912 138.6473 -45.321 -102.6901 73.3416 -115.4488 64.561 116.5204 -63.4698 -0.0351 179.9747 62.954 -58.4875 -176.2312 -175.6679 62.8906 -54.8531 -60.113 178.4455 60.7018 -51.2197 -173.2119 69.4876 69.9452 -52.0469 -169.3475 -172.3205 65.6873 -51.6132 -2.0763 179.5936 -178.1633 3.5066 -178.9985 1.0067 -2.8625 177.1427 21.4601 -160.1906 142.6509 -38.9998 -100.0632 78.2861 -2.0794 178.4663 179.5361 0.0818 -179.9909 0.3187 -0.0008 -179.6912 179.9962 0.248 0.0061 -179.7421 0.7171 -179.3648 -179.2879 0.6301 -0.1057 -179.5578 179.3548 -0.0973 0.0004 -178.5491 179.6969 1.1473 -0.0111 178.6598 179.7434 -1.5857 0.7943 -179.7539 -179.1236 0.3281 -179.9641 -0.0055 -1.4409 178.5177 179.9694 0.0108 1.3228 -178.6358 170.5312 -70.6362 51.6488 -70.3745 48.4581 170.743 55.0699 173.9025 -63.8126 -51.3197 -170.0647 71.0428 -170.4095 70.8455 -48.047 64.1584 -54.5867 -173.4792 -176.95 3.0481 -59.9908 120.0073 66.0703 -113.9316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 264 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 84804 LenC2= 14048 LenP2D= 44274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.97D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00159 0.00379 0.00422 0.00447 0.00523 0.00715 0.01090 0.01271 0.01484 0.01582 0.01928 0.02068 0.02081 0.02099 0.02103 0.02161 0.02164 0.02174 0.02179 0.02182 0.02188 0.02196 0.02202 0.02207 0.02223 0.02271 0.02810 0.03043 0.03984 0.04374 0.04485 0.04924 0.05358 0.05449 0.05638 0.05676 0.05690 0.05754 0.05804 0.06017 0.06257 0.06363 0.07506 0.07624 0.07908 0.08084 0.09426 0.09852 0.11957 0.13768 0.14223 0.14731 0.15811 0.15973 0.15998 0.16000 0.16000 0.16001 0.16003 0.16013 0.16015 0.16059 0.16069 0.16171 0.16308 0.16502 0.17748 0.18662 0.18931 0.21828 0.21999 0.22106 0.22651 0.22945 0.23480 0.23944 0.24384 0.24672 0.25568 0.26335 0.27397 0.27591 0.28843 0.28965 0.29450 0.29803 0.29943 0.30258 0.31221 0.33644 0.33711 0.33948 0.33978 0.33997 0.34014 0.34073 0.34088 0.34125 0.34144 0.34210 0.34293 0.34448 0.35114 0.35152 0.35224 0.35236 0.35258 0.35268 0.35285 0.35477 0.38010 0.39906 0.41214 0.41482 0.42299 0.43484 0.44204 0.45811 0.46115 0.46391 0.46704 0.46927 0.47279 0.48590 0.49644 0.51488 0.55417 0.92809 RFO step: Lambda=-7.16059293D-09. 1 2 3 0.00183587 0.00000191 0.00000000 0.00000095 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.68401 2.82034 2.66654 1.88065 2.34749 2.94112 2.91142 2.89324 2.10096 2.91316 2.09006 2.09488 2.91515 2.09499 2.09076 2.69311 2.68345 2.88595 2.09181 2.09868 2.68180 2.67738 2.68315 2.66337 2.07206 2.66402 2.07450 2.66986 2.07362 2.66373 2.07192 2.67332 2.07084 2.07093 2.67111 2.06859 2.67677 2.06869 2.92402 2.92367 2.91234 2.08292 2.08576 2.08546 2.08551 2.08296 2.08575 2.06208 1.89674 1.95441 1.92118 1.86270 1.98839 1.86138 1.86833 1.94049 1.90038 1.90827 1.94159 1.90820 1.86309 1.91547 1.91177 1.92666 1.91924 1.92050 1.86974 2.12757 2.08054 2.07383 1.96461 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0.00025 0.00023 0.00025 0.00026 0.00021 0.00024 0.00025 0.00009 0.00008 0.00002 0.00000 -0.00006 -0.00005 0.00001 0.00002 -0.00025 -0.00023 -0.00028 -0.00026 -0.00030 -0.00029 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00005 -0.00005 0.00004 -0.00002 0.00007 0.00001 -0.00001 -0.00002 -0.00003 -0.00004 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00005 -0.00001 -0.00006 -0.00003 -0.00008 0.00003 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 0.00004 0.00005 0.00009 -0.00001 -0.00003 0.00004 0.00002 0.00012 0.00019 0.00017 0.00012 0.00019 0.00017 0.00011 0.00018 0.00016 0.00034 0.00037 0.00039 0.00034 0.00036 0.00039 0.00021 0.00023 0.00026 0.00063 0.00081 0.00062 0.00080 0.00075 0.00093 -0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00008 0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00003 0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00004 0.00003 -0.00007 0.00000 -0.00007 0.00007 -0.00020 0.00024 -0.00005 -0.00002 -0.00005 -0.00007 0.00013 0.00018 -0.00018 0.00002 0.00003 0.00002 0.00004 -0.00005 -0.00006 -0.00006 0.00000 0.00003 0.00003 0.00005 -0.00005 -0.00001 -0.00001 0.00002 -0.00144 -0.00140 -0.00140 -0.00151 -0.00124 0.00008 0.00029 -0.00006 -0.00005 -0.00005 -0.00007 -0.00005 -0.00005 -0.00003 -0.00002 -0.00001 0.00004 0.00007 0.00001 0.00005 0.00003 0.00007 0.00002 -0.00006 0.00003 -0.00004 -0.00001 -0.00009 -0.00004 -0.00005 -0.00004 -0.00005 -0.00006 -0.00006 -0.00003 -0.00004 -0.00004 0.00016 0.00019 0.00020 0.00017 0.00021 0.00021 0.00015 0.00019 0.00020 0.00009 0.00007 0.00005 0.00003 -0.00004 -0.00004 0.00000 0.00000 -0.00019 -0.00017 -0.00023 -0.00021 -0.00025 -0.00023 -0.00004 -0.00001 -0.00006 -0.00004 -0.00003 -0.00008 0.00004 -0.00001 0.00009 0.00003 0.00001 -0.00005 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00006 -0.00011 -0.00001 -0.00007 -0.00004 -0.00011 0.00002 -0.00005 0.00002 0.00002 0.00002 0.00002 0.00005 0.00003 0.00011 0.00008 -0.00003 0.00002 0.00004 0.00009 0.00024 0.00032 0.00028 0.00026 0.00033 0.00029 0.00023 0.00031 0.00027 0.00041 0.00041 0.00045 0.00038 0.00038 0.00042 0.00020 0.00019 0.00024 0.00091 0.00114 0.00094 0.00116 0.00109 0.00132 2.68394 2.82047 2.66656 1.88066 2.34749 2.94113 2.91140 2.89325 2.10096 2.91314 2.09006 2.09488 2.91516 2.09499 2.09076 2.69312 2.68345 2.88595 2.09181 2.09868 2.68180 2.67739 2.68314 2.66336 2.07206 2.66402 2.07450 2.66985 2.07362 2.66373 2.07192 2.67332 2.07084 2.07093 2.67112 2.06860 2.67679 2.06869 2.92395 2.92368 2.91238 2.08290 2.08576 2.08546 2.08551 2.08298 2.08575 2.06208 1.89674 1.95440 1.92115 1.86269 1.98841 1.86141 1.86831 1.94049 1.90037 1.90826 1.94158 1.90822 1.86310 1.91550 1.91177 1.92666 1.91924 1.92048 1.86974 2.12756 2.08056 2.07382 1.96464 1.93100 1.89765 1.91132 1.90390 1.85166 2.12563 2.07853 2.07902 2.10674 2.11275 2.06168 2.12267 2.07380 2.08670 2.12254 2.07290 2.08773 2.11763 2.08286 2.08268 2.11468 2.08305 2.08543 2.08629 2.09661 2.10028 2.08248 2.09874 2.10195 2.08913 2.11319 2.08058 2.09219 2.11059 2.08007 2.09026 2.09680 2.09094 1.94171 1.94219 1.79765 1.94664 1.91337 1.91660 1.91966 1.91508 1.93246 1.90039 1.89874 1.89701 1.93145 1.92088 1.91539 1.89803 1.89778 1.89981 2.12817 1.91075 2.24426 -1.65752 1.59344 1.06753 -1.11481 3.11595 -0.00006 3.13927 -0.80166 -2.94677 1.30693 -3.03248 1.10559 -0.92389 1.22910 -0.91601 -2.94550 0.27392 -2.92179 2.46838 -0.72734 -1.75761 1.32986 -1.77552 1.29656 2.29577 -0.91534 0.24254 -2.96856 1.11971 -0.98898 -3.04372 -3.04225 1.13225 -0.92250 -0.98890 -3.09759 1.13085 -0.86423 -3.00901 1.24729 1.23994 -0.90483 -2.93172 -2.98768 1.15073 -0.87616 -0.04790 3.09761 -3.13557 0.00994 -3.09818 0.04951 -0.00903 3.13866 0.34632 -2.79920 2.50209 -0.64343 -1.76162 1.37605 -0.00371 -3.13940 -3.14149 0.00601 3.08307 -0.05203 0.00900 -3.12610 -3.08193 0.06706 -0.00811 3.14089 0.00158 3.14131 3.13702 -0.00643 -0.00378 -3.13901 3.13186 -0.00337 0.00156 -3.11417 3.13666 0.02093 -0.00333 3.11045 3.13086 -0.03856 0.00486 3.14007 -3.13488 0.00034 -3.04580 -0.01320 0.07041 3.10301 3.04627 0.01409 -0.06799 -3.10017 3.05523 -1.13782 0.95614 -1.04811 1.04202 3.13599 1.07846 -3.11460 -1.02063 -0.95600 -3.05434 1.13849 -3.13558 1.04927 -1.04109 1.02291 -1.07543 3.11740 3.12765 -0.01641 -1.08719 2.05194 1.05727 -2.08679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.009145 0.001836 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.156141e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 20 20 20 21 21 21 22 22 22 19 20 23 45 23 5 7 10 24 6 25 26 8 27 28 9 11 9 29 30 12 13 14 15 31 16 32 17 33 18 34 16 35 36 19 37 19 38 21 22 23 39 40 41 42 43 44 1.4203 1.4925 1.4111 0.9952 1.2422 1.5564 1.5407 1.531 1.1118 1.5416 1.106 1.1086 1.5426 1.1086 1.1064 1.4251 1.42 1.5272 1.1069 1.1106 1.4191 1.4168 1.4199 1.4094 1.0965 1.4097 1.0978 1.4128 1.0973 1.4096 1.0964 1.4147 1.0958 1.0959 1.4135 1.0947 1.4165 1.0947 1.5473 1.5471 1.5411 1.1022 1.1037 1.1036 1.1036 1.1023 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 19 23 5 5 5 7 7 10 4 4 4 6 6 25 5 5 5 8 8 27 4 4 9 6 6 6 9 9 29 7 7 8 4 4 13 7 7 15 9 9 16 10 10 17 10 10 18 11 11 16 12 12 15 13 13 19 14 14 19 1 1 17 1 1 1 21 21 22 20 20 20 39 39 40 20 20 20 42 42 43 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 20 45 7 10 24 10 24 24 6 25 26 25 26 26 8 27 28 27 28 28 9 11 11 9 29 30 29 30 30 8 12 12 13 14 14 15 31 31 16 32 32 17 33 33 18 34 34 16 35 35 15 36 36 19 37 37 19 38 38 17 18 18 21 22 23 22 23 23 39 40 41 40 41 41 42 43 44 43 44 44 3 20 20 118.1485 108.675 111.9792 110.0753 106.7246 113.9262 106.6489 107.0472 111.182 108.884 109.3358 111.2448 109.332 106.7474 109.7483 109.5364 110.3894 109.9644 110.0367 107.1285 121.9007 119.2064 118.8218 112.564 110.64 108.7254 109.5118 109.0853 106.0929 121.7887 119.0909 119.1201 120.7081 121.0497 118.1269 121.6195 118.8204 119.5592 121.6121 118.7686 119.6185 121.3313 119.3387 119.3289 121.1609 119.3502 119.4875 119.5357 120.1276 120.3367 119.3173 120.2491 120.4325 119.696 121.0752 119.2124 119.8735 120.9324 119.1753 119.7746 120.1243 119.8048 111.2532 111.2824 103.0016 111.5272 109.6179 109.8234 109.9877 109.7245 110.7208 108.8822 108.7926 108.6937 110.6673 110.0582 109.7422 108.7474 108.7322 108.8535 121.9356 109.4789 128.5854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 20 20 19 19 19 45 45 7 7 7 10 10 10 24 24 24 5 5 10 10 24 24 5 5 7 7 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 4 4 11 11 4 4 9 9 6 6 29 29 30 30 7 7 8 8 4 4 14 14 4 4 13 13 7 7 31 31 9 9 32 32 10 10 33 33 10 10 34 34 11 11 35 35 13 13 37 37 14 14 38 38 1 1 1 22 22 22 23 23 23 1 1 1 21 21 21 23 23 23 1 1 21 21 22 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 19 19 20 20 20 23 23 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 17 18 21 22 23 3 20 6 25 26 6 25 26 6 25 26 9 11 9 11 9 11 13 14 13 14 13 14 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 8 12 8 12 15 31 15 31 7 12 7 12 7 12 16 32 16 32 17 33 17 33 18 34 18 34 16 35 16 35 15 36 15 36 19 37 19 37 19 38 19 38 12 36 12 36 1 18 1 18 1 17 1 17 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 2 3 2 3 2 -94.8861 91.3776 61.2454 -63.7872 178.6023 -0.0076 179.8504 -45.928 -168.8345 74.8843 -173.7447 63.3488 -52.9325 70.424 -52.4825 -168.7637 15.6925 -167.4107 141.4269 -41.6762 -100.7052 76.1916 -101.7308 74.2908 131.5359 -52.4424 13.8973 -170.0811 64.1568 -56.6616 -174.3901 -174.305 64.8766 -52.8518 -56.6577 -177.4762 64.7954 -49.5256 -172.4145 71.4532 71.0339 -51.8549 -167.9873 -171.1901 65.921 -50.2113 -2.75 177.4762 -179.6583 0.5678 -177.5106 2.8392 -0.5175 179.8323 19.8536 -160.3726 143.3725 -36.8537 -100.919 78.8548 -0.2108 -179.8737 -179.9907 0.3463 176.6488 -2.9764 0.5134 -179.1118 -176.5868 3.8407 -0.4652 179.9623 0.0918 179.9853 179.7395 -0.367 -0.2172 -179.8529 179.443 -0.1927 0.0931 -178.4221 179.7184 1.2031 -0.1881 178.2217 179.3838 -2.2064 0.2769 179.9119 -179.6164 0.0186 -174.5147 -0.7582 4.0283 177.7848 174.5403 0.8059 -3.8974 -177.6319 175.038 -65.2106 54.767 -60.0667 59.6848 179.6624 61.7779 -178.4707 -58.493 -54.798 -175.024 65.2049 -179.6771 60.0969 -59.6741 58.5973 -61.6287 178.6002 179.1486 -1.0055 -62.3452 117.5007 60.5145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:21,22,16,15,6,12,8,11,5,13,14,17,18,9,10,19,7,4,23,20,2,3,1/E:(1,2)(10,11)(12,13)/CRV:3.3,4.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,22.1/rA:45OOO1CCCC3CC3C3C3C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s7;s9;s10;s10;s11;s12s15;s13;s14;s1s17s18;s1;s20;s20;s2s3s20;s4;s5;s5;s6;s6;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.583502 0.000000 2.625219 2.262303 0.000000 5.665223 8.831725 8.286712 0.000000 6.337028 9.723788 8.880890 1.543026 0.000000 7.824799 11.148778 10.383679 2.526360 1.521822 0.000000 6.447035 9.276765 9.042840 1.526292 2.564698 2.885864 0.000000 8.237459 11.338029 10.796410 2.995781 2.492786 1.524600 2.549181 0.000000 7.651055 10.493144 10.223735 2.559074 2.891896 2.523661 1.409626 1.507660 0.000000 4.141574 7.359674 6.763454 1.523649 2.496203 3.850074 2.563492 4.301288 3.771152 0.000000 6.336426 8.742520 8.845337 2.541891 3.870661 4.272973 1.407565 3.823019 2.422408 3.035031 0.000000 8.549368 11.096994 11.059905 3.843100 4.290889 3.797120 2.433447 2.503442 1.404576 4.913794 2.780398 0.000000 3.658589 6.798427 6.204927 2.520306 3.530833 4.862886 3.601249 5.496324 4.919921 1.390234 3.759749 6.018311 0.000000 3.658480 6.822132 6.183877 2.520102 3.071854 4.425639 3.157199 4.621731 4.138895 1.390236 3.568343 5.147963 2.415886 0.000000 7.408010 9.475720 9.812480 3.832933 4.999721 5.121966 2.439991 4.309826 2.802966 4.380567 1.395210 2.408364 5.119065 4.711481 0.000000 8.443503 10.632946 10.873809 4.341696 5.168481 4.932466 2.815778 3.795713 2.432120 5.161848 2.411799 1.393272 6.102727 5.389595 1.389965 0.000000 2.386775 5.512545 4.848085 3.803728 4.688587 6.112793 4.779414 6.702338 6.100820 2.407994 4.758517 7.126926 1.394913 2.789650 6.025946 7.097040 0.000000 2.386762 5.541910 4.821235 3.803556 4.353340 5.770942 4.454378 6.005919 5.490375 2.407995 4.608802 6.408898 2.789737 1.394823 5.683794 6.494021 2.415981 0.000000 1.361049 4.757634 3.984426 4.304175 5.022496 6.495730 5.126301 6.917532 6.339503 2.780525 5.118194 7.295199 2.415998 2.415948 6.273917 7.268578 1.394831 1.394922 0.000000 1.426806 2.409013 2.435221 6.441531 7.318221 8.746107 6.972988 8.988069 8.203612 4.956903 6.582288 8.922732 4.461814 4.461951 7.474884 8.599750 3.225790 3.226156 2.378194 0.000000 2.390052 2.938673 3.484795 6.363444 7.462356 8.824405 6.843433 9.096425 8.176652 4.982785 6.261539 8.852648 4.203514 4.878281 7.137166 8.395187 3.052652 3.930427 2.864925 1.525821 0.000000 2.390130 2.995531 3.445890 6.363046 7.246073 8.579378 6.608754 8.570490 7.708744 4.982526 6.142025 8.255855 4.877720 4.203699 6.835247 7.865392 3.929688 3.053255 2.864874 1.525775 2.535130 0.000000 2.350390 1.357548 1.225353 7.867189 8.640193 10.104893 8.465077 10.398654 9.676642 6.357841 8.104064 10.408144 5.805604 5.805669 8.979651 10.093661 4.476525 4.476759 3.634203 1.523036 2.515958 2.516256 0.000000 6.104091 9.223000 8.704906 1.100547 2.132950 2.818701 2.097257 3.515453 3.097114 2.143759 2.860520 4.308821 2.566105 3.409843 4.139907 4.727838 3.959159 4.551587 4.768742 6.863861 6.571028 6.961689 8.279704 0.000000 6.287033 9.787956 8.755793 2.173386 1.097397 2.156089 3.486670 3.447387 3.933882 2.788137 4.693070 5.338259 3.474467 3.492052 5.914848 6.182828 4.566859 4.580165 5.030851 7.397536 7.527609 7.536229 8.632824 2.390016 0.000000 6.098145 9.473253 8.556831 2.200671 1.097523 2.136944 2.989943 2.707415 3.183817 2.689308 4.245516 4.486542 3.891537 2.727982 5.292182 5.389151 4.829339 3.952139 4.853917 7.104257 7.466236 6.903781 8.367467 3.060109 1.755792 0.000000 8.256646 11.548315 10.843549 2.752611 2.156908 1.097219 3.106022 2.165192 2.862243 4.190894 4.359386 4.040266 4.977254 5.033782 5.199726 5.072429 6.317239 6.361796 6.910667 9.146805 9.052006 9.084557 10.530779 2.605045 2.507843 3.051161 0.000000 8.420403 11.835281 10.907510 3.479173 2.159453 1.095803 3.941783 2.155865 3.459195 4.648522 5.341354 4.632488 5.642546 5.091954 6.157814 5.864850 6.821347 6.373305 7.135929 9.438076 9.621207 9.293285 10.730667 3.771130 2.460011 2.474470 1.764450 0.000000 9.312989 12.387120 11.882086 3.934025 3.434415 2.142347 3.368688 1.096611 2.145561 5.322682 4.509934 2.668607 6.453910 5.708162 4.774293 4.025313 7.707885 7.095094 7.984694 10.042766 10.094574 9.611243 11.468093 4.265378 4.271639 3.728999 2.429436 2.507180 0.000000 8.195390 11.272897 10.668986 3.504185 2.809209 2.157881 3.112377 1.097155 2.124720 4.553176 4.338659 2.906523 5.863024 4.548060 4.768740 4.188431 6.935630 5.866130 6.936964 8.962965 9.248458 8.435839 10.318025 4.242683 3.771157 2.573409 3.064471 2.434812 1.770175 0.000000 5.637416 7.912925 8.098921 2.753038 4.253833 4.917137 2.173456 4.715878 3.416313 2.788799 1.087273 3.867222 3.145778 3.435063 2.137082 3.385018 4.008436 4.239318 4.483883 5.794947 5.315109 5.498913 7.314351 2.908037 4.898498 4.658621 4.942162 5.981289 5.462161 5.224034 0.000000 9.502025 12.069739 11.995617 4.722345 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5.592653 7.378108 10.038761 4.569897 5.592385 8.424466 9.715384 3.302593 4.623693 3.334392 2.195553 1.103579 3.519285 2.763107 7.035286 7.732485 8.030390 9.514634 10.103263 10.960563 10.207185 6.367606 11.100904 4.996714 6.591825 8.364973 10.570518 2.707333 5.083648 1.793463 1.793578 0.000000 2.736218 3.264312 3.501162 7.069013 7.799198 9.196673 7.381427 9.245360 8.452411 5.655654 6.961878 9.036701 5.662495 4.608524 7.672717 8.696020 4.683284 3.324929 3.370970 2.194727 3.518915 1.103603 2.766981 7.725513 7.991210 7.317298 9.757907 9.841196 10.308863 9.059845 6.302056 9.950895 6.674105 5.020541 7.634663 9.389344 5.143405 2.685319 3.816107 3.807391 4.364729 0.000000 3.458408 2.580556 3.924581 7.736012 8.723712 10.088977 7.955366 10.122887 9.140402 6.338716 7.264356 9.616520 6.129769 5.546541 7.869477 9.053743 5.107088 4.387609 4.102896 2.185954 2.805854 1.102256 2.781946 8.218334 8.920912 8.420491 10.499665 10.853059 11.143686 10.092694 6.440117 10.601417 7.002223 6.067136 7.605840 9.674383 5.348853 4.065623 2.601081 3.153632 3.817683 1.792996 0.000000 2.803806 3.909882 4.468390 5.990326 7.003402 8.330332 6.170634 8.333589 7.351049 4.642164 5.536683 7.869972 4.630817 3.825149 6.225000 7.385238 3.847799 2.821241 2.827566 2.183002 2.798204 1.103730 3.486962 6.530548 7.282573 6.720082 8.750431 9.121052 9.350823 8.330012 4.760346 8.861689 5.569990 4.337239 6.092750 8.079912 4.384490 2.668283 3.152554 2.584299 3.807722 1.794023 1.794289 0.000000 4.341456 0.995199 2.389435 9.982996 10.740963 12.245781 10.606441 12.609572 11.858232 8.459831 10.148360 12.573940 7.836033 7.837831 10.985442 12.186362 6.471802 6.476850 5.664454 3.282297 3.808467 3.800324 1.969989 10.339030 10.613240 10.449074 12.633108 12.853020 13.685177 12.561745 9.254689 13.566599 8.557413 8.558311 10.825386 12.915771 6.206052 6.213985 3.479674 4.855166 4.005053 3.991146 3.471305 4.848711 0.000000 0.6313950 0.1035284 0.0952061 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 263 263 263 263 263 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 84804 LenC2= 13819 LenP2D= 43417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.49D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 262 262 262 262 262 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -999.197092758813 -999.261296575731 -0.064203816918 -999.519997305233 -0.258700729502 -998.373102962974 1.146894342259 -999.553421409817 -1.180318446843 -999.671894702599 -0.118473292783 -999.673616914703 -0.001722212104 -999.674115422772 -0.000498508069 -999.674202646878 -0.000087224106 -999.674208771908 -0.000006125029 -999.674343884938 -0.000135113030 -999.674343973629 -0.000000088691 -999.674344296976 -0.000000323347 -999.674344456575 -0.000000159599 -999.674344498361 -0.000000041786 -999.674344500598 -0.000000002236 -999.674344500743 -0.000000000146 -999.674344500712 0.000000000031 -999.674344500751 -0.000000000039 -999.674344501 19 9.961001730167e+02 -6.048846429978e+03 2.193601974292e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367654. IVT= 247704 IEndB= 247704 NGot= 4160749568 MDV= 3450780215 LenX= 3450780215 LenY= 3450704698 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.74989338e-01 9.66807706e-01 2.28900706e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028228770 -0.037416834 -0.010371952 -0.000249725 0.034340206 0.007503086 0.015730812 -0.029963912 -0.009029731 0.001794918 -0.005154191 -0.001535027 -0.003459689 -0.002937603 0.002118523 -0.001501825 -0.003132750 -0.002303242 0.002346426 -0.003745243 0.000348239 -0.003184843 -0.002065984 0.003211975 -0.003566194 -0.002100065 -0.005351257 -0.032971597 0.004701774 0.009889433 0.005586336 -0.000724089 0.001880062 -0.003454007 0.000366975 -0.000420143 0.006785973 -0.002431603 0.005988020 0.006667944 0.000752413 -0.010913849 0.009245038 0.007147809 0.007109189 -0.010416633 0.009573451 -0.005830191 0.000967732 -0.006328951 0.013520236 -0.006663113 -0.001361171 -0.014279598 -0.016277290 0.000566743 0.003815032 -0.007045965 0.020469148 0.005407935 0.010922524 0.017841159 0.012318844 0.008493008 0.021107705 -0.008793043 -0.016873684 -0.008432657 0.000595921 0.001992233 -0.002969662 0.007054442 0.004772587 -0.003488325 0.003065163 0.004100298 0.002589399 -0.005428913 -0.002837559 0.000516246 0.006598641 -0.002925623 -0.006268486 -0.002328184 -0.006714561 0.002911989 -0.002550336 -0.000473320 -0.002922643 -0.008091633 0.006408779 -0.002905083 0.001863152 -0.005861766 -0.002142479 -0.003090337 -0.004427098 -0.001033736 0.005094270 -0.005492867 0.001029603 -0.003206289 0.002682868 0.005715028 0.002613192 -0.003392480 0.006060784 -0.001516998 0.006154470 -0.000574549 0.001836614 0.005222242 0.000360620 -0.003755260 0.004179116 0.004592665 -0.000365487 -0.006058955 -0.001783158 -0.002879898 0.001829859 -0.004669675 0.001592717 0.001096912 -0.003917584 -0.003257781 0.004083522 0.004876209 0.000589849 -0.004908521 -0.002721582 0.003732576 0.009464949 -0.004327912 -0.002447963 0.037416834 0.008928985 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -999.697033026766 -999.697058111651 -0.000025084884 -999.697058041590 0.000000070061 -999.697058239407 -0.000000197817 -999.697058288565 -0.000000049158 -999.697058297719 -0.000000009154 -999.697058298609 -0.000000000890 -999.697058298617 -0.000000000008 -999.697058298645 -0.000000000028 -999.697058299 9 9.946289066306e+02 -5.967113142048e+03 2.153671149726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367654. IVT= 247704 IEndB= 247704 NGot= 4160749568 MDV= 3450780215 LenX= 3450780215 LenY= 3450704698 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813882 -18.772700 -18.771304 -10.039132 -9.989149 -9.957873 -9.913480 -9.912254 -9.908931 -9.908568 -9.907261 -9.906333 -9.906122 -9.905266 -9.900617 -9.899526 -9.898284 -9.897907 -9.897706 -9.897680 -9.896468 -9.894374 -9.893911 -1.020656 -0.951675 -0.938419 -0.789541 -0.774831 -0.742172 -0.731822 -0.704156 -0.678616 -0.665872 -0.664732 -0.636782 -0.636308 -0.606906 -0.576303 -0.554279 -0.551224 -0.545933 -0.532411 -0.511609 -0.489155 -0.457954 -0.449209 -0.444069 -0.433962 -0.423113 -0.417509 -0.415485 -0.410217 -0.408122 -0.393730 -0.385186 -0.377672 -0.376295 -0.374023 -0.368015 -0.365911 -0.361070 -0.347198 -0.346227 -0.342190 -0.338934 -0.338228 -0.326159 -0.325130 -0.319557 -0.307259 -0.307236 -0.297817 -0.291840 -0.286934 -0.279299 -0.269754 -0.267562 -0.233268 -0.229753 -0.221055 -0.217977 -0.211797 -0.202952 -0.054871 -0.042708 -0.038168 -0.033343 -0.027939 0.031570 0.053340 0.081187 0.082710 0.087433 0.095251 0.106058 0.108376 0.111983 0.113118 0.116668 0.119667 0.122910 0.126279 0.134278 0.138543 0.143868 0.147031 0.147126 0.149687 0.156871 0.160397 0.168848 0.170470 0.173482 0.176829 0.185762 0.191235 0.192731 0.194393 0.199119 0.204198 0.207347 0.214918 0.226452 0.230294 0.234056 0.236476 0.239285 0.251865 0.253096 0.264355 0.269295 0.279181 0.282764 0.286594 0.291304 0.296029 0.304280 0.311774 0.321059 0.322869 0.330179 0.331211 0.337397 0.343139 0.345280 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13234 0.85937 0.94043 0.92477 0.98935 1.09177 1.34538 0.20029 0.34753 0.46905 1.13237 0.85938 0.95279 0.89271 1.01003 1.17153 1.26152 0.23276 0.40928 0.51233 1.13256 0.85912 0.98254 0.84585 1.27454 1.08585 1.00938 0.40247 0.24724 0.34436 1.17428 0.81393 0.71719 0.67322 0.86045 0.86725 0.91281 0.04847 0.07358 0.19006 1.17430 0.81418 0.72245 0.64370 0.86989 0.87812 0.90695 0.07729 0.17614 0.19495 1.17428 0.81424 0.72150 0.63668 0.86343 0.89046 0.90583 0.07294 0.16463 0.18137 1.17439 0.81379 0.74814 0.47194 0.87977 0.90447 0.79580 -0.04935 -0.06493 0.12092 1.17425 0.81419 0.72179 0.66075 0.90949 0.86330 0.90407 0.21042 0.10153 0.18911 1.17440 0.81384 0.75201 0.44801 0.88092 0.90888 0.78930 -0.08512 -0.08211 0.13206 1.17440 0.81390 0.75348 0.41891 0.90124 0.78022 0.89776 -0.15630 0.16189 -0.28025 1.17437 0.81399 0.75172 0.54956 0.90646 0.91792 0.79391 0.19680 0.01405 0.25041 1.17438 0.81402 0.75070 0.55470 0.89975 0.91846 0.79855 0.21083 0.02295 0.24376 1.17439 0.81401 0.74918 0.57254 0.91828 0.78132 0.91486 0.10328 0.24891 0.19748 1.17437 0.81397 0.74969 0.55663 0.92630 0.77842 0.91212 0.09480 0.22481 0.14483 1.17440 0.81414 0.75298 0.53300 0.88316 0.93323 0.79255 0.04092 0.13071 0.20283 1.17441 0.81415 0.75371 0.53552 0.88653 0.92974 0.78984 0.07553 0.09904 0.19684 1.17438 0.81402 0.75070 0.55244 0.93087 0.78569 0.90290 0.07450 0.23444 0.12704 1.17437 0.81402 0.75088 0.55931 0.92169 0.78258 0.91610 0.01787 0.24518 0.17038 1.17445 0.81396 0.76748 0.36109 0.76318 0.83395 0.93137 -0.03423 0.17746 -0.07871 1.17454 0.81385 0.75202 0.47842 0.80467 0.77720 0.90601 0.03982 0.00138 0.01690 1.17423 0.81430 0.72649 0.70058 0.93957 0.93121 0.84772 0.21969 0.22961 0.11521 1.17423 0.81430 0.72631 0.70230 0.93254 0.88553 0.90060 0.20825 0.17931 0.17610 1.17470 0.81383 0.80849 0.25626 0.88502 0.80762 0.72308 0.13734 0.08002 0.18756 0.51351 0.25851 0.51521 0.25955 0.51385 0.26963 0.51350 0.28041 0.51462 0.27126 0.51376 0.26292 0.51116 0.26890 0.51624 0.23824 0.51679 0.25164 0.51622 0.24860 0.51499 0.23733 0.51658 0.25802 0.51647 0.25783 0.51297 0.24592 0.51329 0.24527 0.50696 0.24467 0.50880 0.25443 0.50897 0.26136 0.50891 0.26155 0.50685 0.24474 0.50915 0.25209 0.47264 0.14408 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.300274 -0.434714 -0.183900 -0.331230 -0.457975 -0.425385 0.205060 -0.548917 0.267826 0.534754 -0.369190 -0.388095 -0.474239 -0.375935 -0.257920 -0.255322 -0.346985 -0.352395 0.290007 0.235198 -0.698592 -0.699467 0.126080 0.227981 0.225238 0.216518 0.206096 0.214122 0.223322 0.219936 0.245518 0.231566 0.235175 0.247682 0.225403 0.225707 0.241103 0.241438 0.248369 0.236772 0.229670 0.229543 0.248411 0.238757 0.383283 0.00000 -4.83866337e-01 8.85762858e-01 3.50334601e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2299 2.2514 0.8905 2.7156 -124.4217 -136.6948 -131.3000 18.9686 7.5802 -4.5462 6.3838 -5.8893 -0.4945 18.9686 7.5802 -4.5462 81.7838 17.5017 8.4041 -37.7509 73.9695 -8.6047 19.2174 -10.5445 10.0646 -14.2051 -10439.9189 -1756.1123 -665.6698 438.0344 138.7274 -131.5130 44.3866 -53.8664 20.7005 -2376.8418 -2114.0305 -427.5924 -115.1294 12.8800 2.5541 0 -999.6970583 5.192E-9 7.785E-6 4.7462024,-4.378559,-0.3676434,14.102658,5.6356663,-3.3800121 C01 [X(C20H22O3)] -0.4838663 0.8857629 0.3503346 @ -0.000023970 -0.000014249 0.000018556 -0.000008269 -0.000015320 0.000002303 0.000004037 -0.000012091 -0.000013201 -0.000002850 0.000002261 0.000004600 -0.000003406 -0.000004118 -0.000004975 0.000002325 0.000000126 -0.000000910 0.000000192 -0.000006379 0.000002658 0.000000931 0.000002858 -0.000000667 -0.000000002 0.000001095 0.000000565 -0.000010811 0.000006469 -0.000014674 -0.000002331 0.000006128 0.000002736 0.000002653 0.000003774 0.000004413 0.000016363 -0.000007019 -0.000001681 0.000007018 0.000000940 0.000004620 0.000003422 -0.000001399 0.000006785 -0.000002826 0.000000396 0.000004451 -0.000020231 -0.000011044 0.000005701 -0.000008249 0.000002732 0.000005796 0.000038896 0.000007752 -0.000027761 -0.000007156 0.000009178 0.000020371 -0.000002431 0.000004147 -0.000000790 0.000004686 0.000006692 -0.000014780 0.000012013 0.000025435 -0.000004064 0.000002469 -0.000002820 -0.000001334 0.000000269 -0.000000258 -0.000004537 0.000000613 0.000004630 -0.000003237 -0.000000469 -0.000000639 -0.000003376 -0.000000614 0.000001228 -0.000005871 -0.000001600 0.000003059 -0.000000510 -0.000002323 0.000002859 -0.000002332 0.000001135 -0.000003516 0.000003033 -0.000000871 0.000002298 0.000003146 -0.000000979 -0.000004485 -0.000001065 -0.000000843 0.000003488 -0.000001167 0.000000657 -0.000000624 0.000008134 0.000000172 0.000001692 0.000007160 0.000004401 -0.000001875 -0.000004245 -0.000002761 0.000004272 -0.000002917 -0.000001038 -0.000007584 0.000000795 -0.000001209 -0.000006622 0.000001398 0.000000211 -0.000005403 -0.000000901 -0.000001004 -0.000000266 0.000001645 0.000000322 -0.000000545 0.000006023 0.000000188 0.000002007 0.000003349 0.000003269 0.000000742 -0.000003245 288.2121999999998 AuxInfo=1/0/N:21,22,16,15,6,12,8,11,5,13,14,17,18,9,10,19,7,4,23,20,2,3,1/E:(1,2)(10,11)(12,13)/CRV:3.3,4.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,22.1/rA:45OOO1CCCC3CC3C3C3C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s7;s9;s10;s10;s11;s12s15;s13;s14;s1s17s18;s1;s20;s20;s2s3s20;s4;s5;s5;s6;s6;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000019592 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:21,22,16,15,6,12,8,11,5,13,14,17,18,9,10,19,7,4,23,20,2,3,1/E:(1,2)(10,11)(12,13)/CRV:3.3,4.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,22.1/rA:45OOO1CCCC3CC3C3C3C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s7;s9;s10;s10;s11;s12s15;s13;s14;s1s17s18;s1;s20;s20;s2s3s20;s4;s5;s5;s6;s6;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-334.inp" -scrdir="/scratch/" chk=000019592-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000019592 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000036 0.094492 0.025637 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.147091e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1819.1160255803 274 640 274 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:21,22,16,15,6,12,8,11,5,13,14,17,18,9,10,19,7,4,23,20,2,3,1/E:(1,2)(10,11)(12,13)/CRV:3.3,4.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,22.1/rA:45OOO1CCCC3CC3C3C3C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s7;s9;s10;s10;s11;s12s15;s13;s14;s1s17s18;s1;s20;s20;s2s3s20;s4;s5;s5;s6;s6;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.641918 0.000000 2.695413 2.321361 0.000000 5.794486 9.124912 8.465507 0.000000 6.423001 9.954789 8.976729 1.556372 0.000000 7.944476 11.440102 10.514127 2.555896 1.541575 0.000000 6.627983 9.696706 9.313555 1.540657 2.567254 2.913185 0.000000 8.429525 11.764287 11.037783 3.044450 2.522544 1.542634 2.579985 0.000000 7.854101 10.961107 10.513193 2.593299 2.908188 2.553422 1.425134 1.527179 0.000000 4.266837 7.613414 6.945439 1.531039 2.530264 3.899677 2.575068 4.376646 3.816458 0.000000 6.511718 9.193158 9.151433 2.554438 3.878317 4.319060 1.420020 3.867218 2.449221 3.008614 0.000000 8.786174 11.649675 11.416754 3.882042 4.322839 3.845505 2.451862 2.540795 1.419147 4.961236 2.799722 0.000000 3.739434 7.017836 6.317963 2.562593 3.481690 4.851377 3.746057 5.572846 5.052574 1.416809 3.970212 6.191149 0.000000 3.742932 7.006946 6.354897 2.569545 3.237328 4.598141 3.117085 4.777295 4.178214 1.419861 3.376770 5.153065 2.433117 0.000000 7.618311 10.014465 10.183346 3.866000 5.030210 5.190339 2.470096 4.372980 2.846402 4.380850 1.409392 2.437545 5.353130 4.539102 0.000000 8.695658 11.231283 11.279648 4.390662 5.211627 5.000640 2.851333 3.852544 2.469547 5.202315 2.439959 1.409740 6.330278 5.315915 1.414658 0.000000 2.451359 5.688676 4.943041 3.868489 4.672888 6.130380 4.936993 6.810125 6.257643 2.466812 4.969294 7.328141 1.412830 2.821207 6.272285 7.348967 0.000000 2.458280 5.677940 4.992854 3.869285 4.488661 5.926878 4.471910 6.168076 5.567419 2.464583 4.503362 6.466011 2.817511 1.409585 5.586611 6.487172 2.448417 0.000000 1.420316 4.876892 4.112073 4.379656 5.087902 6.589775 5.229814 7.063968 6.472486 2.849849 5.188679 7.444716 2.443909 2.445890 6.369468 7.414228 1.413491 1.416485 0.000000 1.492461 2.411755 2.511236 6.715908 7.558212 9.035415 7.338645 9.383441 8.613528 5.201939 6.941778 9.383810 4.665270 4.647528 7.888005 9.074970 3.391178 3.368856 2.498954 0.000000 2.509158 2.915657 3.523326 6.773732 7.814479 9.232412 7.389374 9.635543 8.760434 5.344689 6.846613 9.504030 4.547401 5.151132 7.787370 9.088153 3.343079 4.133236 3.054061 1.547327 0.000000 2.509441 2.900882 3.539490 6.815826 7.720203 9.116698 7.134488 9.209667 8.315262 5.383369 6.585930 8.894880 5.218402 4.544405 7.317515 8.461050 4.199959 3.321688 3.077702 1.547141 2.558270 0.000000 2.374342 1.411072 1.242238 8.083452 8.788184 10.301683 8.790114 10.716748 10.036168 6.553607 8.458421 10.840540 5.950454 5.958114 9.407688 10.569763 4.587908 4.600478 3.725512 1.541142 2.524007 2.527043 0.000000 6.219999 9.477082 8.862108 1.111779 2.157367 2.845235 2.142703 3.561764 3.146635 2.139661 2.924704 4.359716 2.599763 3.444024 4.211039 4.799543 4.009859 4.602401 4.828138 7.094307 6.927359 7.345638 8.463726 0.000000 6.278329 9.877962 8.723353 2.181698 1.106012 2.198941 3.503528 3.495500 3.970704 2.786748 4.713093 5.389822 3.322801 3.638829 5.958918 6.243676 4.442410 4.681264 5.022377 7.516448 7.739551 7.892118 8.646870 2.421497 0.000000 6.167577 9.693400 8.642954 2.189460 1.108564 2.176424 2.933618 2.727014 3.151027 2.710373 4.173889 4.468924 3.828890 2.901197 5.243656 5.365995 4.799534 4.088968 4.909019 7.339527 7.809479 7.387381 8.505629 3.073333 1.777294 0.000000 8.359066 11.807805 10.955979 2.766775 2.179107 1.108621 3.136662 2.185545 2.899185 4.214608 4.419522 4.091574 4.954402 5.164194 5.280772 5.148096 6.319966 6.483059 6.981068 9.398857 9.419311 9.563984 10.700978 2.610540 2.567101 3.092684 0.000000 8.522377 12.092885 10.994486 3.517707 2.188372 1.106382 3.979163 2.184797 3.500714 4.711708 5.395221 4.697193 5.598352 5.314465 6.237186 5.946853 6.804827 6.567979 7.229779 9.710500 9.996493 9.842044 10.892100 3.801075 2.503130 2.551138 1.782022 0.000000 9.514335 12.828667 12.133994 3.992034 3.489770 2.192911 3.405089 1.106935 2.164909 5.402542 4.561795 2.692725 6.542562 5.861714 4.838439 4.071431 7.826000 7.259059 8.137796 10.446417 10.643977 10.255098 11.798430 4.322199 4.357028 3.778045 2.483496 2.572879 0.000000 8.422023 11.750059 10.943428 3.580668 2.845559 2.170965 3.166341 1.110576 2.162126 4.670714 4.397812 2.965923 5.960828 4.768197 4.847695 4.263890 7.069845 6.087748 7.125612 9.413167 9.838387 9.156174 10.680245 4.313351 3.809591 2.601776 3.086068 2.444943 1.772066 0.000000 5.746756 8.289193 8.351181 2.728139 4.227586 4.942733 2.172540 4.748501 3.439103 2.686576 1.096487 3.896207 3.344486 3.118471 2.171039 3.432595 4.194188 4.012647 4.473665 6.068523 5.841099 5.799033 7.601784 2.954327 4.877767 4.547208 4.989194 6.010482 5.512466 5.265879 0.000000 9.753885 12.654019 12.366361 4.761822 4.935958 4.184394 3.441686 2.716251 2.172246 5.914574 3.897475 1.097777 7.171781 6.064961 3.432527 2.173057 8.327163 7.385833 8.419475 10.392318 10.567005 9.872550 11.826365 5.229173 5.997192 5.023277 4.457504 4.851009 2.486327 2.988309 4.993960 0.000000 4.619277 7.755179 7.069385 2.760474 3.646673 4.831075 4.009075 5.717018 5.269989 2.175992 4.288353 6.432988 1.097313 3.429684 5.664099 6.612162 2.172314 3.914771 3.434754 5.486542 5.135660 6.152161 6.723713 2.338737 3.329281 4.260712 4.697074 5.571940 6.581580 6.267099 3.694542 7.391683 0.000000 4.624547 7.734632 7.129414 2.770932 3.225759 4.371231 2.887822 4.244176 3.654174 2.178118 3.246912 4.508571 3.428462 1.096412 4.197754 4.749887 3.917604 2.170376 3.436841 5.456644 6.062745 5.105084 6.734606 3.815176 3.880920 2.658216 5.086404 5.058379 5.316562 4.060356 3.311478 5.334933 4.338259 0.000000 7.800654 9.840743 10.259690 4.730628 6.005160 6.252284 3.458881 5.468810 3.942207 5.022718 2.176622 3.434773 5.838186 5.107508 1.095844 2.183604 6.604828 5.962565 6.655075 7.862925 7.657651 7.196247 9.380739 4.999921 6.881984 6.208517 6.297952 7.311189 5.911901 5.923016 2.500361 4.343302 6.160483 4.853851 0.000000 9.601677 11.956015 12.133478 5.486456 6.274497 5.969650 3.947196 4.718905 3.459153 6.266108 3.437092 2.178273 7.378480 6.303668 2.184666 1.095889 8.353222 7.412174 8.364779 9.886012 9.888867 9.163266 11.375386 5.869717 7.317876 6.391664 6.098435 6.865571 4.770491 5.058550 4.342935 2.504364 7.661961 5.689182 2.523242 0.000000 2.668598 5.488501 4.730451 4.749296 5.523229 6.946303 5.871378 7.736520 7.210161 3.461345 5.859349 8.289052 2.188813 3.915505 7.152432 8.278837 1.094652 3.435477 2.169450 3.443118 3.093125 4.558317 4.433190 4.700553 5.145917 5.738352 7.030558 7.585980 8.720239 8.052374 5.012707 9.297559 2.515489 5.011877 7.417958 9.274851 0.000000 2.677898 5.467705 4.819817 4.751481 5.246456 6.627283 5.172223 6.718071 6.129612 3.459255 5.152588 6.906827 3.911803 2.184416 6.066878 6.890874 3.434744 1.094705 2.171780 3.403147 4.473634 3.015539 4.454544 5.579614 5.507612 4.664755 7.289314 7.207673 7.806213 6.480704 4.744801 7.766332 5.008935 2.512294 6.386337 7.734567 4.330007 0.000000 3.457631 2.596570 3.909148 7.698187 8.808510 10.195309 8.188405 10.518141 9.553760 6.305140 7.505298 10.191745 5.559556 6.061540 8.315249 9.651874 4.416721 5.039755 4.084468 2.185197 1.102232 2.804568 2.778343 7.840213 8.783806 8.799090 10.365757 10.995552 11.508419 10.725478 6.478513 11.261488 6.112472 6.905176 8.050843 10.375390 4.148290 5.256285 0.000000 2.803227 3.920974 4.455300 5.941636 7.107951 8.457823 6.466353 8.806362 7.855817 4.596498 5.847263 8.558954 3.849980 4.535595 6.776343 8.102920 2.876466 3.750837 2.801183 2.182943 1.103736 2.798068 3.484620 6.050960 7.114930 7.185758 8.590187 9.288895 9.779751 9.081575 4.811884 9.636672 4.408086 5.441766 6.636610 8.902175 2.810103 4.260127 1.794595 0.000000 2.736427 3.287322 3.474202 6.999496 7.957741 9.391455 7.797259 9.958210 9.187364 5.592654 7.378108 10.038762 4.569897 5.592386 8.424467 9.715384 3.302594 4.623694 3.334392 2.195553 1.103579 3.519286 2.763108 7.035287 7.732485 8.030390 9.514635 10.103264 10.960563 10.207186 6.367607 11.100905 4.996714 6.591826 8.364973 10.570519 2.707334 5.083649 1.793464 1.793577 0.000000 2.736218 3.264312 3.501162 7.069013 7.799198 9.196674 7.381427 9.245360 8.452411 5.655654 6.961879 9.036701 5.662494 4.608523 7.672718 8.696020 4.683284 3.324929 3.370970 2.194727 3.518915 1.103602 2.766981 7.725513 7.991210 7.317298 9.757907 9.841196 10.308863 9.059845 6.302056 9.950895 6.674106 5.020541 7.634663 9.389344 5.143405 2.685319 3.816107 3.807391 4.364729 0.000000 3.458408 2.580556 3.924581 7.736012 8.723713 10.088977 7.955366 10.122887 9.140402 6.338716 7.264356 9.616520 6.129768 5.546541 7.869477 9.053742 5.107088 4.387609 4.102895 2.185954 2.805854 1.102256 2.781946 8.218334 8.920912 8.420490 10.499665 10.853059 11.143686 10.092694 6.440117 10.601417 7.002223 6.067136 7.605840 9.674383 5.348853 4.065623 2.601081 3.153631 3.817683 1.792996 0.000000 2.803806 3.909881 4.468390 5.990327 7.003403 8.330333 6.170634 8.333589 7.351050 4.642165 5.536684 7.869973 4.630817 3.825149 6.225001 7.385238 3.847799 2.821242 2.827566 2.183002 2.798204 1.103730 3.486962 6.530548 7.282573 6.720082 8.750432 9.121053 9.350823 8.330012 4.760347 8.861690 5.569991 4.337239 6.092750 8.079913 4.384490 2.668283 3.152554 2.584300 3.807722 1.794023 1.794288 0.000000 4.341456 0.995200 2.389435 9.982997 10.740964 12.245782 10.606441 12.609572 11.858232 8.459832 10.148360 12.573941 7.836032 7.837831 10.985442 12.186362 6.471803 6.476850 5.664453 3.282297 3.808467 3.800324 1.969989 10.339030 10.613241 10.449074 12.633108 12.853020 13.685177 12.561746 9.254689 13.566600 8.557414 8.558312 10.825386 12.915772 6.206052 6.213986 3.479674 4.855166 4.005053 3.991146 3.471306 4.848711 0.000000 C20H22O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:21,22,16,15,6,12,8,11,5,13,14,17,18,9,10,19,7,4,23,20,2,3,1/E:(1,2)(10,11)(12,13)/CRV:3.3,4.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,22.1/rA:45OOO1CCCC3CC3C3C3C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s7;s9;s10;s10;s11;s12s15;s13;s14;s1s17s18;s1;s20;s20;s2s3s20;s4;s5;s5;s6;s6;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6313950 0.1035284 0.0952061 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 84804 LenC2= 13819 LenP2D= 43417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.49D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 262 262 262 262 262 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -999.248300271298 -999.284844140276 -0.036543868978 -999.531461859466 -0.246617719190 -998.499882601099 1.031579258367 -999.595852490241 -1.095969889142 -999.695111671901 -0.099259181661 -999.696599186405 -0.001487514504 -999.696951505355 -0.000352318950 -999.697007965309 -0.000056459954 -999.697013342048 -0.000005376738 -999.697061164187 -0.000047822139 -999.697061399960 -0.000000235773 -999.697061434491 -0.000000034531 -999.697061669587 -0.000000235096 -999.697061705404 -0.000000035817 -999.697061706607 -0.000000001203 -999.697061706748 -0.000000000141 -999.697061706771 -0.000000000023 -999.697061707 18 9.946288808490e+02 -5.967113158764e+03 2.153671190628e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720368110. IVT= 248160 IEndB= 248160 NGot= 4160749568 MDV= 3450779759 LenX= 3450779759 LenY= 3450704242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133224. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 4.27D+02 1.05D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.24D+02 4.13D+00. 135 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 3.59D-01 5.40D-02. 135 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 1.87D-04 1.41D-03. 85 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.21D-08 1.65D-05. 8 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 5.62D-12 1.68D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 2.67D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 636 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.592 0.602 206.184 15.890 -3.561 162.333 463.455 -1.860 383.291 39.693 -10.155 320.560 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3493.700S 2017-04-27T10:15:55.000+02:00 -18.81388 -18.77269 -18.77131 -10.03913 -9.98915 -9.95787 -9.91347 -9.91225 -9.90894 -9.90857 -9.90725 -9.90632 -9.90612 -9.90526 -9.90062 -9.89953 -9.89829 -9.89791 -9.89770 -9.89768 -9.89647 -9.89438 -9.89392 -1.02066 -0.95167 -0.93842 -0.78954 -0.77483 -0.74217 -0.73182 -0.70415 -0.67861 -0.66587 -0.66473 -0.63678 -0.63631 -0.60691 -0.57630 -0.55428 -0.55122 -0.54593 -0.53241 -0.51161 -0.48916 -0.45796 -0.44921 -0.44407 -0.43396 -0.42311 -0.41751 -0.41549 -0.41022 -0.40812 -0.39373 -0.38519 -0.37767 -0.37630 -0.37402 -0.36801 -0.36591 -0.36107 -0.34720 -0.34623 -0.34219 -0.33893 -0.33823 -0.32616 -0.32513 -0.31956 -0.30726 -0.30724 -0.29782 -0.29184 -0.28693 -0.27930 -0.26975 -0.26756 -0.23327 -0.22975 -0.22105 -0.21797 -0.21180 -0.20295 -0.05487 -0.04271 -0.03816 -0.03334 -0.02794 0.03157 0.05334 0.08119 0.08271 0.08744 0.09525 0.10606 0.10836 0.11198 0.11312 0.11667 0.11967 0.12291 0.12628 0.13428 0.13854 0.14387 0.14703 0.14712 0.14969 0.15687 0.16040 0.16884 0.17047 0.17348 0.17683 0.18576 0.19123 0.19273 0.19439 0.19912 0.20420 0.20734 0.21491 0.22645 0.23030 0.23405 0.23647 0.23928 0.25186 0.25309 0.26436 0.26930 0.27917 0.28276 0.28659 0.29130 0.29603 0.30427 0.31177 0.32106 0.32285 0.33018 0.33121 0.33739 0.34314 0.34527 0.34701 0.35226 0.35566 0.35881 0.36602 0.37029 0.37838 0.38126 0.38757 0.39115 0.39484 0.39721 0.40109 0.40888 0.41699 0.42369 0.42478 0.43315 0.43700 0.44171 0.44773 0.45788 0.45927 0.46749 0.47530 0.48753 0.49099 0.50052 0.50394 0.51395 0.51509 0.52465 0.54521 0.55305 0.56470 0.56542 0.58755 0.59534 0.60189 0.61699 0.62209 0.62623 0.63696 0.64146 0.64519 0.65266 0.67789 0.68665 0.69691 0.71500 0.72419 0.75048 0.75463 0.76746 0.78643 0.78938 0.80172 0.81506 0.84290 0.87006 0.88178 0.89302 0.90521 0.93092 0.93914 0.94145 0.94167 0.94915 0.95517 0.97491 0.98315 0.99148 1.00353 1.02971 1.03381 1.05384 1.05970 1.06323 1.08036 1.09048 1.10175 1.11854 1.13468 1.14255 1.15137 1.16183 1.16772 1.18126 1.19896 1.21334 1.22036 1.23965 1.25160 1.27180 1.28026 1.31080 1.33038 1.34854 1.42405 1.44053 1.48622 1.50196 1.52525 1.59689 1.68005 1.80211 22.30236 22.37806 22.41027 22.52992 22.55718 22.57318 22.57864 22.58469 22.59067 22.61160 22.62755 22.64029 22.66430 22.68039 22.69264 22.72008 22.72128 22.74588 22.78982 22.80236 41.45026 41.52248 41.58890 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.300267 -0.434728 -0.183892 -0.331265 -0.458090 -0.425402 0.205231 -0.548858 0.267641 0.535033 -0.369284 -0.388018 -0.474295 -0.376023 -0.257871 -0.255342 -0.346968 -0.352494 0.290014 0.235158 -0.698693 -0.699470 0.126123 0.227968 0.225267 0.216539 0.206106 0.214120 0.223322 0.219946 0.245527 0.231547 0.235179 0.247677 0.225394 0.225719 0.241095 0.241456 0.248390 0.236797 0.229701 0.229546 0.248416 0.238764 0.383281 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C C C C C C C C C C C C C -0.300267 -0.051446 -0.183892 -0.103297 -0.016284 -0.005176 0.205231 -0.105589 0.267641 0.535033 -0.123757 -0.156471 -0.239116 -0.128346 -0.032477 -0.029623 -0.105873 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